2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetic acid

• ChemBase ID: 194738
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCC(=O)O)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NCC(=O)O
• InChI: InChI=1S/C17H17NO6/c1-9-13(23-8-14(19)18-7-15(20)21)6-5-11-10-3-2-4-12(10)17(22)24-16(9)11/h5-6H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: NQQWFMZWZYTAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetic acid
• IUPAC Traditional name: [2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetic acid

Database IDs

• PubChem SID: 164250648
• PubChem CID: 1748489

CALCULATED PROPERTIES

• Acid pKa: 3.2264788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0647852
• LogD (pH = 7.4): -2.2530694
• Log P: 1.1875976
• Molar Refractivity: 83.379 cm^3
• Polarizability: 32.12609 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds